Published February 3, 2022 | Version v1
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Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

Authors/Creators

  • 1. Department of Chemistry, Technical University of Denmark, 2800 Kongens Lyngby, Denmark
  • 2. Scuola Normale Superiore, Piazza dei Cavaleri 7, 56126 Pisa, Italy; Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
  • 3. Department of Chemistry, Technical University of Denmark, 2800 Kongens Lyngby, Denmark; Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
  • 4. Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway

Description

Initial and optimized geometries from the manuscript "Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals"

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geometries.zip

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